1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one

• ChemBase编号: 544454
• 分子式: C25H28F3N3O4
• 平均质量: 491.5027296
• 单一同位素质量: 491.20319105
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O4/c26-25(27,28)21-5-1-4-20(11-21)24(33)31-15-22(35-17-19-3-2-8-29-12-19)14-30(23(32)16-31)13-18-6-9-34-10-7-18/h1-5,8,11-12,18,22H,6-7,9-10,13-17H2
• InChIKey: VKJYNSUSLNHUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433172
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9771861
• LogD (pH = 7.4): 2.0365083
• Log P: 2.0373337
• 摩尔折射率: 123.0976 cm^3
• 极化性: 46.219532 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.48
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6